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Fundamental peak disappears upon binding of a noble gas : a case of the vibrational spectrum of PtCO in an argon matrix

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Please use this identifier to cite or link to this item:http://hdl.handle.net/2115/72493

Title: Fundamental peak disappears upon binding of a noble gas : a case of the vibrational spectrum of PtCO in an argon matrix
Authors: Ono, Yuriko Browse this author
Yagi, Kiyoshi Browse this author
Takayanagi, Toshiyuki Browse this author
Taketsugu, Tetsuya Browse this author →KAKEN DB
Issue Date: 7-Feb-2018
Publisher: Royal Society of Chemistry
Journal Title: Physical chemistry chemical physics
Volume: 20
Issue: 5
Start Page: 3296
End Page: 3302
Publisher DOI: 10.1039/c7cp06713e
PMID: 29164202
Abstract: Anharmonic vibrational state calculations were performed for PtCO and Ar-PtCO via the direct vibrational configuration interaction (VCI) method based on CCSD(T) energies and CCSD dipole moments at tens of thousands of grids, to get insights into the anomalous effect of a solid argon matrix on the vibrational spectra of PtCO. It was shown that, through the binding of Ar to PtCO via a strong van der Waals interaction, the Pt-C-O bending fundamental level drastically loses the infrared intensity although the corresponding overtone band shows a relatively large intensity. The origin of this phenomenon was analyzed based on the dipole moment surfaces and electron densities around the equilibrium structure. The present computations have solved the inconsistency between the gas-phase and the matrix-isolation experiments for PtCO.
Type: article (author version)
URI: http://hdl.handle.net/2115/72493
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 武次 徹也

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